(5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H26N2O3S2 — CID 126346353

About (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346353) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346353
• Molecular Formula: C24H26N2O3S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.14
• IUPAC Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C24H26N2O3S2/c1-6-8-17-13-16(14-20(29-7-2)22(17)28-5)15-21-23(27)26(24(30)31-21)19-11-9-18(10-12-19)25(3)4/h6,9-15H,1,7-8H2,2-5H3/b21-15+
• InChIKey: SKSQPCJTXTXIFG-RCCKNPSSSA-N
• XLogP: 5.29
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346353) is (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OCC)c1OC.

What is the InChIKey of (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SKSQPCJTXTXIFG-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-6-8-17-13-16(14-20(29-7-2)22(17)28-5)15-21-23(27)26(24(30)31-21)19-11-9-18(10-12-19)25(3)4/h6,9-15H,1,7-8H2,2-5H3/b21-15+.

What are the key properties of (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.62 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).